1-cyclohexyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C26H31N5S — CID 133222704

IUPAC1-cyclohexyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2C2CCCCC2)c(C)n1Cc1cccnc1
InChIInChI=1S/C26H31N5S/c1-18-15-22(19(2)30(18)17-20-9-8-13-27-16-20)25-24(23-12-6-7-14-28-23)29-26(32)31(25)21-10-4-3-5-11-21/h6-9,12-16,21,24-25H,3-5,10-11,17H2,1-2H3,(H,29,32)
InChIKeyGOFWYMMOSIIXQE-UHFFFAOYSA-N
MW445.64 g/mol
LogP5.25
Rot. Bonds5

About 1-cyclohexyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-cyclohexyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133222704) has the molecular formula C26H31N5S and a molecular weight of 445.64 g/mol. Its IUPAC name is 1-cyclohexyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name1-cyclohexyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID133222704
Molecular FormulaC26H31N5S
Molecular Weight445.64 g/mol
Exact Mass445.23
IUPAC Name1-cyclohexyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C2C(c3ccccn3)NC(=S)N2C2CCCCC2)c(C)n1Cc1cccnc1
InChIInChI=1S/C26H31N5S/c1-18-15-22(19(2)30(18)17-20-9-8-13-27-16-20)25-24(23-12-6-7-14-28-23)29-26(32)31(25)21-10-4-3-5-11-21/h6-9,12-16,21,24-25H,3-5,10-11,17H2,1-2H3,(H,29,32)
InChIKeyGOFWYMMOSIIXQE-UHFFFAOYSA-N
XLogP5.25
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.64
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-methyl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221338
5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-propan-2-yl-4-pyridin-2-ylimidazolidine-2-thione
CID 133221680
1-butyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133222200
5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-(4-fluorophenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133182181
5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-(2-morpholin-4-ylethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222877
(4S,5R)-1-cyclopentyl-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100523215
5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-1-(3-morpholin-4-ylpropyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133223049
(4S,5S)-1-cyclopentyl-5-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100525722
1-(2,4-dimethoxyphenyl)-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133178156
5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-3-ylmethyl)imidazolidine-2-thione
CID 133181407
(4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100516883
(4R,5S)-1-cyclopentyl-5-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100525051

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of 1-cyclohexyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133222704) is 1-cyclohexyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for 1-cyclohexyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for 1-cyclohexyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C2C(c3ccccn3)NC(=S)N2C2CCCCC2)c(C)n1Cc1cccnc1.
What is the InChIKey of 1-cyclohexyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is GOFWYMMOSIIXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5S/c1-18-15-22(19(2)30(18)17-20-9-8-13-27-16-20)25-24(23-12-6-7-14-28-23)29-26(32)31(25)21-10-4-3-5-11-21/h6-9,12-16,21,24-25H,3-5,10-11,17H2,1-2H3,(H,29,32).
What are the key properties of 1-cyclohexyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?
1-cyclohexyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 445.64 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[2,5-dimethyl-1-(pyridin-3-ylmethyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133222704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).